Material Studio (geometry optimization)

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SUMMARY

The discussion centers on the use of Material Studio (MS) version 4.3 for energy calculations of N,N-dimethylformamide. Users reported that the Forcite and Minimizer functions yield positive total energy values, indicating instability, while the Dmol3 function provides a negative energy value, suggesting stability. However, subsequent minimization with the Minimizer function results in a positive energy again. This raises questions about the reliability of these functions for geometry optimization and energy calculations.

PREREQUISITES
  • Familiarity with Material Studio (MS) version 4.3
  • Understanding of molecular modeling concepts
  • Knowledge of energy calculations in computational chemistry
  • Basic principles of stability in chemical compounds
NEXT STEPS
  • Research the differences between Forcite, Dmol3, and Minimizer functions in Material Studio
  • Explore advanced techniques for geometry optimization in computational chemistry
  • Learn about the implications of positive and negative energy values in molecular stability
  • Investigate the Cambridge Crystallographic Database for structural data retrieval
USEFUL FOR

Chemists, computational chemists, and researchers involved in molecular modeling and energy calculations will benefit from this discussion.

Vellaboy89
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Hi. I am using Material Studio (MS) version 4.3 (yeah I know it's old but that's all I've got) and I have been trying to calculate this energy of a specific compound (N,N-dimethylformamide). I've learned that there are 3 ways on how to calculate energy using MS; Forcite, Dmol3 and Minimizer functions.

However, using Forcite and Minimizer gives me a positive total energy for the compound, which is kind of weird because a positive energy means that that the compound is unstable, am I right? So I tried using Dmol3, it gives me negative energy (yeay!), and afterwards I tried minimizing this same compound using Minimizer, then bamm, it becomes positive again.

My question is, why would this happen? Which function is actually better for calculating energies / geometry optimization? Or is there any chemistry-related explanations about all this?

Thanks.
 
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FYI, I got the structure of the compound directly from Cambridge Crystallographic Database.
 
I think you should be in the Chemistry forum. Material Studio is a powerful molecular modeling software, and pretty specialized. You may have a hard time getting much help even on this forum. Contact your Biovia (formerly Accelrys) office for technical assistance.
 

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